Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GKB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H21F3N6O/c1-15-12-34(14-31-15)23-8-19(25(26,27)28)7-21(9-23)33-24(35)17-3-2-16-5-20(6-18(16)4-17)32-22-10-29-13-30-11-22/h2-4,7-14,20,32H,5-6H2,1H3,(H,33,35)/t20-/m1/s1
2 InChIKey InChI 1.03 XFLAQLCDMJRPFH-HXUWFJFHSA-N
3 SMILES CACTVS 3.385 Cc1cn(cn1)c2cc(NC(=O)c3ccc4C[CH](Cc4c3)Nc5cncnc5)cc(c2)C(F)(F)F
4 SMILES OpenEye OEToolkits 2.0.6 Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3ccc4c(c3)CC(C4)Nc5cncnc5)C(F)(F)F
5 Canonical SMILES CACTVS 3.385 Cc1cn(cn1)c2cc(NC(=O)c3ccc4C[C@H](Cc4c3)Nc5cncnc5)cc(c2)C(F)(F)F
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3ccc4c(c3)C[C@@H](C4)Nc5cncnc5)C(F)(F)F